Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7580
- Core Entity Id
- 11608
- Source Entity Count
- 1
- Preferred Name
- 6-dihydroxy-7-methoxycoumarin
- Name En
- Pubchem Id
- 121232652
- Smiles Canonical
- COC1=C(C=C2C(=C1)C=CC(=O)O2)OC(CO)C(C3=CC(=C(C=C3)O)OC)O
- Molecular Formula
- C20H20O8
- Molecular Weight
- 388.3720
- Inchikey
- FVMVDYHTVNKQIF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H20O8/c1-25-15-8-12(3-5-13(15)22)20(24)18(10-21)27-17-9-14-11(7-16(17)26-2)4-6-19(23)28-14/h3-9,18,20-22,24H,10H2,1-2H3
- Isomeric Smiles
- COC1=C(C=C2C(=C1)C=CC(=O)O2)OC(CO)C(C3=CC(=C(C=C3)O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 1.9891
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.5260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-dihydroxy-7-methoxycoumarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-dihydroxy-7-methoxycoumarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-dihydroxy-7-methoxycoumarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-6-methoxy-2H-1-benzopyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-6-methoxy-2H-1-benzopyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-6-methoxycoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
7-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-6-methoxycoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:91201
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:91201
Role
alias
Source
itcmdb_public
Preferred
No
Name
G(8-O-4)Scopoletin
Role
alias
Source
HERB_v2
Preferred
No
Name
G(8-O-4)Scopoletin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27163121
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27163121
Role
alias
Source
itcmdb_public
Preferred
No
Name
guaiacylglycerol beta-scopoletinyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
guaiacylglycerol beta-scopoletinyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
7-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-6-methoxy-2H-1-benzopyran-2-one7-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-6-methoxycoumarinCHEBI:91201G(8-O-4)ScopoletinQ27163121guaiacylglycerol beta-scopoletinyl ether
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012322
Npass
NPC216862
Tcmid
36400
Pub Chem
121232652
Tcmbank
TCMBANKIN019698
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H20O8/c1-25-15-8-12(3-5-13(15)22)20(24)18(10-21)27-17-9-14-11(7-16(17)26-2)4-6-19(23)28-14/h3-9,18,20-22,24H,10H2,1-2H3
Mol Wt
388.3720000000001
Smiles
COC1=C(C=C2C(=C1)C=CC(=O)O2)OC(CO)C(C3=CC(=C(C=C3)O)OC)O
Mol Log P
1.989099999999999
In Ch Ikey
FVMVDYHTVNKQIF-UHFFFAOYSA-N
Num Hdonors
3
Drug Likeness
0.526
Num Hacceptors
8
Isomeric Smiles
COC1=C(C=C2C(=C1)C=CC(=O)O2)OC(CO)C(C3=CC(=C(C=C3)O)OC)O
Canonical Smiles
COC1=C(C=C2C(=C1)C=CC(=O)O2)OC(CO)C(C3=CC(=C(C=C3)O)OC)O
Herb Alias Names
guaiacylglycerol beta-scopoletinyl etherG(8-O-4)ScopoletinCHEBI:91201Q271631217-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-6-methoxycoumarin7-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-6-methoxy-2H-1-benzopyran-2-one
Molecular Formula
C20H20O8
Molecular Formula
C20H20O8
Num Rotatable Bonds
7